# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:39:04 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: phenylacetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCc1ccccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 HY1  HY1  'phenylacetaldehyde       '  ligand  17  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HY1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 HY1  C1'  C  CR6   0   0.091   0.1586   0.4376  -0.0224
 HY1  C2'  C  CR16  0  -0.299   1.2488   0.1401   0.7904
 HY1  C3'  C  CR16  0  -0.239   1.0611  -0.2667   2.1050
 HY1  C4'  C  CR16  0  -0.265  -0.2224  -0.3820   2.6218
 HY1  C5'  C  CR16  0  -0.240  -1.3162  -0.0890   1.8169
 HY1  C6'  C  CR16  0  -0.285  -1.1262   0.3147   0.5028
 HY1  CA   C  CH2   0  -0.627   0.3499   0.8324  -1.4638
 HY1  C    C  C1    0   0.191   0.2234  -0.3842  -2.3401
 HY1  O    O  O     0  -0.374  -0.5392  -0.4911  -3.2663
 HY1  H2   H  HCR6  0   0.255   2.2536   0.2349   0.3956
 HY1  H3   H  HCR6  0   0.258   1.9195  -0.4890   2.7260
 HY1  H4   H  HCR6  0   0.258  -0.3708  -0.6949   3.6472
 HY1  H5   H  HCR6  0   0.258  -2.3198  -0.1758   2.2124
 HY1  H6   H  HCR6  0   0.255  -1.9853   0.5406  -0.1181
 HY1  HA1  H  HCH2  0   0.291   1.3583   1.2324  -1.6091
 HY1  HA2  H  HCH2  0   0.276  -0.3665   1.5930  -1.7759
 HY1  H    H  H     0   0.197   0.9012  -1.2109  -2.0603

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 HY1  C1'  C2'  aromatic  1.392  0.020  1.392
 HY1  C1'  C6'  aromatic  1.393  0.020  1.393
 HY1  C1'  CA   single    1.507  0.020  1.507
 HY1  C2'  C3'  aromatic  1.389  0.020  1.389
 HY1  C2'  H2   single    0.930  0.020  1.080
 HY1  C3'  C4'  aromatic  1.388  0.020  1.388
 HY1  C3'  H3   single    0.930  0.020  1.080
 HY1  C4'  C5'  aromatic  1.389  0.020  1.389
 HY1  C4'  H4   single    0.930  0.020  1.080
 HY1  C5'  C6'  aromatic  1.388  0.020  1.388
 HY1  C5'  H5   single    0.930  0.020  1.080
 HY1  C6'  H6   single    0.930  0.020  1.080
 HY1  CA   C    single    1.505  0.020  1.505
 HY1  CA   HA1  single    0.970  0.020  1.090
 HY1  CA   HA2  single    0.970  0.020  1.090
 HY1  C    O    double    1.205  0.020  1.205
 HY1  C    H    single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HY1  CA   C1'  C6'  120.06  3.000
 HY1  CA   C1'  C2'  121.01  3.000
 HY1  C6'  C1'  C2'  118.89  3.000
 HY1  H2   C2'  C3'  119.72  3.000
 HY1  H2   C2'  C1'  119.65  3.000
 HY1  C3'  C2'  C1'  120.63  3.000
 HY1  H3   C3'  C4'  120.16  3.000
 HY1  H3   C3'  C2'  119.74  3.000
 HY1  C4'  C3'  C2'  120.10  3.000
 HY1  H4   C4'  C5'  120.12  3.000
 HY1  H4   C4'  C3'  120.23  3.000
 HY1  C5'  C4'  C3'  119.65  3.000
 HY1  H5   C5'  C6'  119.76  3.000
 HY1  H5   C5'  C4'  120.09  3.000
 HY1  C6'  C5'  C4'  120.14  3.000
 HY1  H6   C6'  C5'  119.64  3.000
 HY1  H6   C6'  C1'  119.77  3.000
 HY1  C5'  C6'  C1'  120.59  3.000
 HY1  HA2  CA   HA1  108.21  3.000
 HY1  HA2  CA   C    110.00  3.000
 HY1  HA1  CA   C    107.20  3.000
 HY1  HA2  CA   C1'  111.91  3.000
 HY1  HA1  CA   C1'  109.86  3.000
 HY1  C    CA   C1'  109.55  3.000
 HY1  H    C    O    121.10  3.000
 HY1  H    C    CA   113.95  3.000
 HY1  O    C    CA   124.95  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HY1  CONST_01  C4'  C3'  C2'  C1'    0.00   0.0  0
 HY1  CONST_02  C4'  C5'  C6'  C1'    0.00   0.0  0
 HY1  CONST_03  C5'  C6'  C1'  C2'    0.00   0.0  0
 HY1  CONST_04  C5'  C4'  C3'  C2'    0.00   0.0  0
 HY1  CONST_05  C6'  C1'  C2'  C3'    0.00   0.0  0
 HY1  CONST_06  C6'  C5'  C4'  C3'    0.00   0.0  0
 HY1  CONST_07  CA   C1'  C2'  C3'  180.00   0.0  0
 HY1  CONST_08  CA   C1'  C6'  C5'  180.00   0.0  0
 HY1  CONST_09  H3   C3'  C2'  C1'  180.00   0.0  0
 HY1  CONST_10  H5   C5'  C6'  C1'  180.00   0.0  0
 HY1  CONST_11  H6   C6'  C1'  C2'  180.00   0.0  0
 HY1  CONST_12  H4   C4'  C3'  C2'  180.00   0.0  0
 HY1  CONST_13  H2   C2'  C3'  C4'  180.00   0.0  0
 HY1  Var_01    C    CA   C1'  C2'   94.31  30.0  2
 HY1  Var_02    O    C    CA   C1'  124.75  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HY1  plan-1  C1'  0.020
 HY1  plan-1  C2'  0.020
 HY1  plan-1  C3'  0.020
 HY1  plan-1  C4'  0.020
 HY1  plan-1  C5'  0.020
 HY1  plan-1  C6'  0.020
 HY1  plan-1  CA   0.020
 HY1  plan-1  H2   0.020
 HY1  plan-1  H3   0.020
 HY1  plan-1  H4   0.020
 HY1  plan-1  H5   0.020
 HY1  plan-1  H6   0.020
 HY1  plan-2  CA   0.020
 HY1  plan-2  C    0.020
 HY1  plan-2  O    0.020
 HY1  plan-2  H    0.020

